REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x9m_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.546 176.600 -0.091 0.000 0.988 3 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 4 I N 3.523 124.012 120.570 -0.137 0.000 2.441 4 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 4 I C 0.462 176.337 176.117 -0.403 0.000 1.049 4 I CA -0.382 60.764 61.300 -0.257 0.000 1.381 4 I CB 0.570 38.388 38.000 -0.304 0.000 1.409 4 I HN -0.074 nan 8.210 nan 0.000 0.523 5 I N 6.164 126.534 120.570 -0.334 0.000 2.371 5 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 5 I C 0.053 175.949 176.117 -0.368 0.000 1.028 5 I CA -0.391 60.739 61.300 -0.283 0.000 1.345 5 I CB 0.271 38.169 38.000 -0.171 0.000 1.407 5 I HN 0.455 nan 8.210 nan 0.000 0.501 6 H N 7.655 126.719 119.070 -0.010 0.000 2.741 6 H HA 0.381 4.937 4.556 -0.000 0.000 0.282 6 H C -0.105 175.235 175.328 0.020 0.000 1.122 6 H CA -0.420 55.644 56.048 0.026 0.000 1.293 6 H CB 0.738 30.527 29.762 0.045 0.000 1.415 6 H HN 0.398 nan 8.280 nan 0.000 0.472 7 L N 2.354 123.631 121.223 0.091 0.000 2.468 7 L HA 0.305 4.645 4.340 -0.000 0.000 0.254 7 L C 1.150 178.088 176.870 0.113 0.000 1.171 7 L CA -0.327 54.556 54.840 0.072 0.000 0.809 7 L CB 0.789 42.879 42.059 0.052 0.000 1.155 7 L HN 0.585 nan 8.230 nan 0.000 0.473 8 T N -4.742 109.882 114.554 0.116 0.000 2.883 8 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 8 T C 0.275 175.059 174.700 0.141 0.000 1.117 8 T CA -0.823 61.340 62.100 0.104 0.000 1.006 8 T CB 1.749 70.661 68.868 0.074 0.000 1.191 8 T HN 0.441 nan 8.240 nan 0.000 0.508 9 D N 0.640 121.100 120.400 0.100 0.000 2.123 9 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 9 D C 1.296 177.665 176.300 0.115 0.000 0.992 9 D CA 1.401 55.457 54.000 0.092 0.000 0.833 9 D CB -0.080 40.746 40.800 0.044 0.000 0.954 9 D HN 0.597 nan 8.370 nan 0.000 0.455 10 D N -0.432 120.021 120.400 0.087 0.000 2.269 10 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 10 D C 1.950 178.300 176.300 0.084 0.000 0.963 10 D CA 0.671 54.716 54.000 0.075 0.000 0.864 10 D CB -0.049 40.781 40.800 0.050 0.000 0.936 10 D HN 0.219 nan 8.370 nan 0.000 0.505 11 S N -1.057 114.700 115.700 0.095 0.000 2.524 11 S HA 0.030 4.500 4.470 -0.000 0.000 0.215 11 S C 1.723 176.363 174.600 0.066 0.000 0.986 11 S CA -0.527 57.711 58.200 0.063 0.000 0.911 11 S CB -0.338 62.883 63.200 0.035 0.000 0.805 11 S HN 0.079 nan 8.310 nan 0.000 0.501 12 F N 3.473 123.412 119.950 -0.019 0.000 2.065 12 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 12 F C 2.106 177.871 175.800 -0.058 0.000 1.112 12 F CA 2.204 60.177 58.000 -0.045 0.000 1.212 12 F CB -0.682 38.318 39.000 -0.001 0.000 0.975 12 F HN 0.346 nan 8.300 nan 0.000 0.476 13 D N -1.033 119.513 120.400 0.243 0.000 2.116 13 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 13 D C 1.997 178.293 176.300 -0.006 0.000 0.998 13 D CA 2.376 56.458 54.000 0.136 0.000 0.836 13 D CB -0.356 40.520 40.800 0.128 0.000 0.951 13 D HN 0.314 nan 8.370 nan 0.000 0.449 14 T N -0.428 114.115 114.554 -0.019 0.000 2.809 14 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 14 T C 1.285 175.919 174.700 -0.109 0.000 1.039 14 T CA 1.179 63.250 62.100 -0.047 0.000 1.141 14 T CB -0.286 68.568 68.868 -0.023 0.000 0.869 14 T HN 0.168 nan 8.240 nan 0.000 0.437 15 D N 0.543 120.850 120.400 -0.155 0.000 2.178 15 D HA -0.009 4.631 4.640 -0.000 0.000 0.202 15 D C 1.997 178.101 176.300 -0.327 0.000 0.974 15 D CA 0.745 54.619 54.000 -0.210 0.000 0.841 15 D CB 0.132 40.808 40.800 -0.206 0.000 0.953 15 D HN 0.259 nan 8.370 nan 0.000 0.478 16 V N 0.290 119.901 119.914 -0.506 0.000 2.735 16 V HA 0.009 4.129 4.120 -0.000 0.000 0.234 16 V C 2.470 178.299 176.094 -0.442 0.000 1.121 16 V CA 0.165 62.061 62.300 -0.674 0.000 1.160 16 V CB -0.321 30.634 31.823 -1.448 0.000 0.908 16 V HN 0.041 nan 8.190 nan 0.000 0.495 17 L N 0.102 121.120 121.223 -0.342 0.000 2.191 17 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 17 L C 1.785 178.638 176.870 -0.029 0.000 1.103 17 L CA 1.588 56.373 54.840 -0.092 0.000 0.769 17 L CB -0.538 41.549 42.059 0.047 0.000 0.908 17 L HN 0.345 nan 8.230 nan 0.000 0.438 18 K N -0.310 120.055 120.400 -0.057 0.000 2.414 18 K HA 0.339 4.659 4.320 -0.000 0.000 0.204 18 K C 0.426 177.002 176.600 -0.039 0.000 1.026 18 K CA -0.271 56.001 56.287 -0.026 0.000 1.108 18 K CB 0.931 33.422 32.500 -0.015 0.000 0.855 18 K HN 0.115 nan 8.250 nan 0.000 0.517 19 A N 1.418 124.198 122.820 -0.067 0.000 2.287 19 A HA 0.443 4.763 4.320 -0.000 0.000 0.273 19 A C -0.161 177.404 177.584 -0.031 0.000 1.091 19 A CA -0.016 51.984 52.037 -0.062 0.000 0.817 19 A CB 0.075 19.016 19.000 -0.098 0.000 1.069 19 A HN 0.350 nan 8.150 nan 0.000 0.492 20 D N -0.743 119.641 120.400 -0.026 0.000 2.163 20 D HA 0.635 5.275 4.640 -0.000 0.000 0.248 20 D C 0.562 176.855 176.300 -0.010 0.000 1.035 20 D CA 0.403 54.396 54.000 -0.012 0.000 0.872 20 D CB 0.954 41.747 40.800 -0.011 0.000 1.183 20 D HN 2.247 nan 8.370 nan 0.000 0.445 21 G N -0.785 108.015 108.800 0.000 0.000 2.795 21 G HA2 0.431 4.391 3.960 -0.000 0.000 0.664 21 G HA3 0.431 4.391 3.960 -0.000 0.000 0.664 21 G C 0.417 175.323 174.900 0.010 0.000 1.381 21 G CA -0.058 45.044 45.100 0.003 0.000 0.853 21 G HN 1.984 nan 8.290 nan 0.000 0.545 22 A N -0.394 122.434 122.820 0.014 0.000 2.425 22 A HA 0.679 4.999 4.320 -0.000 0.000 0.249 22 A C 0.473 178.068 177.584 0.017 0.000 1.084 22 A CA 0.409 52.460 52.037 0.023 0.000 0.781 22 A CB 0.133 19.140 19.000 0.011 0.000 1.019 22 A HN 1.326 nan 8.150 nan 0.000 0.490 23 I N 2.336 122.932 120.570 0.043 0.000 2.478 23 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 23 I C -0.959 175.204 176.117 0.077 0.000 1.042 23 I CA -0.611 60.699 61.300 0.016 0.000 1.067 23 I CB 1.881 39.850 38.000 -0.051 0.000 1.233 23 I HN 0.562 nan 8.210 nan 0.000 0.431 24 L N 8.513 129.754 121.223 0.030 0.000 2.257 24 L HA 0.539 4.879 4.340 -0.000 0.000 0.290 24 L C -0.742 176.150 176.870 0.037 0.000 1.044 24 L CA -0.165 54.712 54.840 0.063 0.000 0.810 24 L CB 1.274 43.345 42.059 0.019 0.000 1.193 24 L HN 0.327 nan 8.230 nan 0.000 0.425 25 V N 4.432 124.411 119.914 0.110 0.000 2.398 25 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 25 V C -0.624 175.474 176.094 0.006 0.000 1.026 25 V CA -0.616 61.687 62.300 0.004 0.000 0.868 25 V CB 1.570 33.406 31.823 0.023 0.000 0.982 25 V HN 0.785 nan 8.190 nan 0.000 0.443 26 D N 4.008 124.368 120.400 -0.067 0.000 2.392 26 D HA 0.391 5.031 4.640 -0.000 0.000 0.228 26 D C -0.844 175.487 176.300 0.051 0.000 1.074 26 D CA -0.291 53.729 54.000 0.034 0.000 0.838 26 D CB 0.671 41.473 40.800 0.004 0.000 1.067 26 D HN 0.249 nan 8.370 nan 0.000 0.511 27 F N 5.154 125.219 119.950 0.193 0.000 2.421 27 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 27 F C 0.173 176.086 175.800 0.189 0.000 1.115 27 F CA -0.491 57.611 58.000 0.170 0.000 1.160 27 F CB 0.486 39.540 39.000 0.089 0.000 1.123 27 F HN 0.319 nan 8.300 nan 0.000 0.508 28 W N 2.253 123.577 121.300 0.040 0.000 3.040 28 W HA 0.909 5.569 4.660 -0.000 0.000 0.344 28 W C -1.878 174.532 176.519 -0.180 0.000 1.201 28 W CA -2.032 55.266 57.345 -0.078 0.000 1.119 28 W CB 1.306 30.714 29.460 -0.087 0.000 1.478 28 W HN 0.625 nan 8.180 nan 0.000 0.586 29 A N 0.685 123.267 122.820 -0.397 0.000 2.539 29 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 29 A C 0.036 177.306 177.584 -0.524 0.000 1.073 29 A CA -0.467 51.047 52.037 -0.871 0.000 0.700 29 A CB 1.723 19.826 19.000 -1.494 0.000 1.296 29 A HN 0.611 nan 8.150 nan 0.000 0.405 30 E N 0.894 120.825 120.200 -0.448 0.000 2.274 30 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 30 E C 1.078 177.680 176.600 0.002 0.000 0.996 30 E CA 1.562 57.959 56.400 -0.005 0.000 0.840 30 E CB -0.090 29.663 29.700 0.088 0.000 0.772 30 E HN 0.822 nan 8.360 nan 0.000 0.491 31 W N -0.308 121.034 121.300 0.070 0.000 3.256 31 W HA 0.327 4.987 4.660 -0.000 0.000 0.269 31 W C 0.055 176.612 176.519 0.064 0.000 1.310 31 W CA -0.864 56.513 57.345 0.055 0.000 1.673 31 W CB -0.862 28.613 29.460 0.025 0.000 1.115 31 W HN -0.005 nan 8.180 nan 0.000 0.686 32 C N 3.290 122.553 119.300 -0.062 0.000 2.325 32 C HA 0.601 5.061 4.460 -0.000 0.000 0.347 32 C C 2.120 177.143 174.990 0.054 0.000 1.263 32 C CA 0.507 59.530 59.018 0.009 0.000 1.806 32 C CB 0.316 27.941 27.740 -0.192 0.000 2.405 32 C HN 0.485 nan 8.230 nan 0.000 0.537 33 G N 6.356 115.209 108.800 0.088 0.000 2.433 33 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 33 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 33 G C -0.718 174.204 174.900 0.037 0.000 1.186 33 G CA 1.071 46.209 45.100 0.063 0.000 0.779 33 G HN 0.655 nan 8.290 nan 0.000 0.543 34 P HA -0.035 nan 4.420 nan 0.000 0.216 34 P C 1.903 179.206 177.300 0.005 0.000 1.150 34 P CA 0.955 64.065 63.100 0.016 0.000 0.837 34 P CB -0.104 31.608 31.700 0.019 0.000 0.786 35 C N -0.422 118.887 119.300 0.014 0.000 2.429 35 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 35 C C 2.607 177.581 174.990 -0.026 0.000 1.262 35 C CA 0.860 59.891 59.018 0.021 0.000 1.733 35 C CB -1.406 26.397 27.740 0.105 0.000 2.010 35 C HN 0.291 nan 8.230 nan 0.000 0.483 36 K N 0.187 120.584 120.400 -0.006 0.000 2.147 36 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 36 K C 2.014 178.589 176.600 -0.042 0.000 1.049 36 K CA 1.405 57.676 56.287 -0.028 0.000 0.936 36 K CB -0.172 32.334 32.500 0.010 0.000 0.722 36 K HN 0.466 nan 8.250 nan 0.000 0.446 37 M N 0.183 119.766 119.600 -0.027 0.000 2.099 37 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 37 M C 2.256 178.528 176.300 -0.046 0.000 1.067 37 M CA 1.383 56.666 55.300 -0.028 0.000 1.124 37 M CB -0.091 32.500 32.600 -0.016 0.000 1.353 37 M HN 0.211 nan 8.290 nan 0.000 0.410 38 I N 0.024 120.560 120.570 -0.056 0.000 2.761 38 I HA -0.119 4.051 4.170 -0.000 0.000 0.261 38 I C 2.369 178.424 176.117 -0.104 0.000 1.198 38 I CA 0.477 61.735 61.300 -0.069 0.000 1.482 38 I CB -0.070 37.893 38.000 -0.062 0.000 1.100 38 I HN 0.200 nan 8.210 nan 0.000 0.445 39 A N 2.153 124.887 122.820 -0.143 0.000 1.884 39 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 39 A C -0.081 177.414 177.584 -0.147 0.000 1.197 39 A CA 2.168 54.081 52.037 -0.207 0.000 0.637 39 A CB -2.162 16.672 19.000 -0.277 0.000 0.827 39 A HN 0.350 nan 8.150 nan 0.000 0.450 40 P HA -0.152 nan 4.420 nan 0.000 0.216 40 P C 1.329 178.590 177.300 -0.064 0.000 1.150 40 P CA 0.974 64.029 63.100 -0.075 0.000 0.837 40 P CB -0.095 31.572 31.700 -0.055 0.000 0.786 41 I N -1.299 119.232 120.570 -0.064 0.000 2.179 41 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 41 I C 2.309 178.388 176.117 -0.063 0.000 1.088 41 I CA 1.483 62.752 61.300 -0.053 0.000 1.357 41 I CB -1.533 36.437 38.000 -0.050 0.000 1.051 41 I HN -0.006 nan 8.210 nan 0.000 0.409 42 L N 0.962 122.132 121.223 -0.088 0.000 2.131 42 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 42 L C 2.708 179.525 176.870 -0.088 0.000 1.092 42 L CA 1.721 56.501 54.840 -0.099 0.000 0.759 42 L CB -1.284 40.697 42.059 -0.130 0.000 0.903 42 L HN 0.363 nan 8.230 nan 0.000 0.435 43 D N -0.120 120.230 120.400 -0.084 0.000 2.117 43 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 43 D C 1.925 178.203 176.300 -0.036 0.000 0.987 43 D CA 1.638 55.599 54.000 -0.064 0.000 0.829 43 D CB -0.383 40.381 40.800 -0.060 0.000 0.961 43 D HN 0.571 nan 8.370 nan 0.000 0.460 44 E N -0.537 119.647 120.200 -0.027 0.000 2.152 44 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 44 E C 2.235 178.849 176.600 0.024 0.000 0.983 44 E CA 0.333 56.733 56.400 -0.000 0.000 0.818 44 E CB 0.118 29.819 29.700 0.003 0.000 0.758 44 E HN 0.457 nan 8.360 nan 0.000 0.467 45 I N 1.175 121.744 120.570 -0.002 0.000 2.252 45 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 45 I C 2.474 178.609 176.117 0.029 0.000 1.102 45 I CA 0.932 62.229 61.300 -0.005 0.000 1.385 45 I CB -1.293 36.629 38.000 -0.130 0.000 1.064 45 I HN 0.013 nan 8.210 nan 0.000 0.414 46 A N 0.977 123.790 122.820 -0.012 0.000 1.883 46 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 46 A C 2.284 179.890 177.584 0.036 0.000 1.186 46 A CA 2.518 54.553 52.037 -0.004 0.000 0.624 46 A CB -1.443 17.530 19.000 -0.046 0.000 0.822 46 A HN 0.487 nan 8.150 nan 0.000 0.444 47 D N -0.519 119.899 120.400 0.029 0.000 2.144 47 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 47 D C 1.887 178.219 176.300 0.054 0.000 0.978 47 D CA 1.434 55.452 54.000 0.030 0.000 0.833 47 D CB -0.514 40.295 40.800 0.015 0.000 0.961 47 D HN 0.755 nan 8.370 nan 0.000 0.470 48 E N -1.502 118.760 120.200 0.103 0.000 2.158 48 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 48 E C 0.959 177.620 176.600 0.101 0.000 0.982 48 E CA 0.578 57.045 56.400 0.112 0.000 0.823 48 E CB 0.021 29.828 29.700 0.178 0.000 0.766 48 E HN 0.696 nan 8.360 nan 0.000 0.468 49 Y N 1.572 121.860 120.300 -0.020 0.000 2.485 49 Y HA 0.076 4.626 4.550 -0.000 0.000 0.260 49 Y C 0.500 176.385 175.900 -0.025 0.000 1.173 49 Y CA -0.339 57.748 58.100 -0.021 0.000 1.252 49 Y CB -0.075 38.373 38.460 -0.020 0.000 1.123 49 Y HN 0.012 nan 8.280 nan 0.000 0.524 50 Q N -0.413 119.443 119.800 0.093 0.000 2.369 50 Q HA 0.181 4.521 4.340 -0.000 0.000 0.295 50 Q C 1.385 177.395 176.000 0.018 0.000 1.075 50 Q CA 0.889 56.716 55.803 0.041 0.000 0.941 50 Q CB 0.395 29.143 28.738 0.017 0.000 1.260 50 Q HN 0.503 nan 8.270 nan 0.000 0.417 51 G N 1.526 110.332 108.800 0.010 0.000 2.284 51 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 51 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 51 G C 0.959 175.861 174.900 0.004 0.000 0.997 51 G CA 0.630 45.730 45.100 -0.001 0.000 0.621 51 G HN 0.583 nan 8.290 nan 0.000 0.534 52 K N -0.991 119.424 120.400 0.025 0.000 2.367 52 K HA 0.509 4.829 4.320 -0.000 0.000 0.198 52 K C 0.464 177.112 176.600 0.080 0.000 1.132 52 K CA 0.806 57.117 56.287 0.040 0.000 0.941 52 K CB 0.258 32.770 32.500 0.021 0.000 1.052 52 K HN 0.695 nan 8.250 nan 0.000 0.507 53 L N -0.157 121.128 121.223 0.104 0.000 2.465 53 L HA 0.432 4.772 4.340 -0.000 0.000 0.257 53 L C -1.537 175.351 176.870 0.029 0.000 0.988 53 L CA -0.189 54.694 54.840 0.072 0.000 0.827 53 L CB 2.358 44.474 42.059 0.094 0.000 1.397 53 L HN -0.125 nan 8.230 nan 0.000 0.410 54 T N 2.729 117.278 114.554 -0.008 0.000 2.786 54 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 54 T C -0.897 173.767 174.700 -0.061 0.000 0.992 54 T CA -0.308 61.768 62.100 -0.039 0.000 0.954 54 T CB 1.291 70.125 68.868 -0.056 0.000 0.934 54 T HN 0.379 nan 8.240 nan 0.000 0.440 55 V N 3.227 123.095 119.914 -0.078 0.000 2.407 55 V HA 0.793 4.913 4.120 -0.000 0.000 0.278 55 V C 0.256 176.266 176.094 -0.141 0.000 1.037 55 V CA -0.577 61.664 62.300 -0.099 0.000 0.900 55 V CB 1.044 32.805 31.823 -0.104 0.000 0.983 55 V HN 1.056 nan 8.190 nan 0.000 0.459 56 A N 5.713 128.447 122.820 -0.144 0.000 2.454 56 A HA 0.893 5.213 4.320 -0.000 0.000 0.302 56 A C -0.673 176.823 177.584 -0.146 0.000 1.079 56 A CA -0.881 51.050 52.037 -0.178 0.000 0.731 56 A CB 1.721 20.603 19.000 -0.197 0.000 1.299 56 A HN 0.721 nan 8.150 nan 0.000 0.413 57 K N 0.397 120.732 120.400 -0.109 0.000 2.371 57 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 57 K C -1.972 174.709 176.600 0.134 0.000 0.934 57 K CA -0.721 55.588 56.287 0.036 0.000 0.798 57 K CB 2.555 35.101 32.500 0.077 0.000 1.204 57 K HN 0.461 nan 8.250 nan 0.000 0.427 58 L N 2.571 123.865 121.223 0.119 0.000 2.406 58 L HA 0.303 4.643 4.340 -0.000 0.000 0.270 58 L C -0.912 175.922 176.870 -0.060 0.000 0.982 58 L CA -0.438 54.418 54.840 0.025 0.000 0.843 58 L CB 1.384 43.344 42.059 -0.165 0.000 1.225 58 L HN 0.543 nan 8.230 nan 0.000 0.412 59 N N 5.260 123.841 118.700 -0.198 0.000 2.405 59 N HA 0.079 4.819 4.740 -0.000 0.000 0.260 59 N C 1.321 176.617 175.510 -0.357 0.000 1.152 59 N CA -0.104 52.503 53.050 -0.738 0.000 0.948 59 N CB 0.827 38.872 38.487 -0.736 0.000 1.111 59 N HN 0.850 nan 8.380 nan 0.000 0.485 60 I N 0.184 120.578 120.570 -0.293 0.000 2.700 60 I HA -0.106 4.064 4.170 -0.000 0.000 0.261 60 I C 0.483 176.567 176.117 -0.055 0.000 1.219 60 I CA 0.984 62.240 61.300 -0.074 0.000 1.463 60 I CB 0.055 38.063 38.000 0.014 0.000 1.092 60 I HN 0.192 nan 8.210 nan 0.000 0.452 61 D N 1.632 121.960 120.400 -0.120 0.000 2.162 61 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 61 D C 2.373 178.653 176.300 -0.034 0.000 0.964 61 D CA 1.483 55.471 54.000 -0.020 0.000 0.847 61 D CB -0.164 40.644 40.800 0.013 0.000 0.988 61 D HN 0.673 nan 8.370 nan 0.000 0.480 62 Q N -0.217 119.534 119.800 -0.080 0.000 2.432 62 Q HA 0.068 4.408 4.340 -0.000 0.000 0.205 62 Q C -0.082 175.906 176.000 -0.020 0.000 0.945 62 Q CA 0.573 56.350 55.803 -0.043 0.000 0.924 62 Q CB 0.223 28.932 28.738 -0.048 0.000 1.016 62 Q HN 0.081 nan 8.270 nan 0.000 0.503 63 N N 1.837 120.523 118.700 -0.022 0.000 2.790 63 N HA 0.159 4.899 4.740 -0.000 0.000 0.256 63 N C -2.297 173.223 175.510 0.017 0.000 1.409 63 N CA -0.965 52.089 53.050 0.007 0.000 0.799 63 N CB 1.626 40.127 38.487 0.024 0.000 1.170 63 N HN 0.112 nan 8.380 nan 0.000 0.507 64 P HA 0.004 nan 4.420 nan 0.000 0.233 64 P C 1.259 178.565 177.300 0.011 0.000 1.167 64 P CA 0.579 63.690 63.100 0.018 0.000 0.770 64 P CB 0.439 32.148 31.700 0.015 0.000 0.837 65 G N 0.115 108.917 108.800 0.005 0.000 2.430 65 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 65 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 65 G C 1.386 176.268 174.900 -0.030 0.000 1.146 65 G CA 0.942 46.035 45.100 -0.011 0.000 0.793 65 G HN 0.192 nan 8.290 nan 0.000 0.537 66 T N 1.840 116.375 114.554 -0.031 0.000 2.732 66 T HA 0.102 4.452 4.350 -0.000 0.000 0.261 66 T C 2.868 177.582 174.700 0.023 0.000 1.040 66 T CA 1.320 63.376 62.100 -0.074 0.000 1.145 66 T CB -0.525 68.193 68.868 -0.249 0.000 0.866 66 T HN 0.316 nan 8.240 nan 0.000 0.427 67 A N 2.529 125.390 122.820 0.069 0.000 1.915 67 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 67 A C 0.201 177.724 177.584 -0.101 0.000 1.198 67 A CA 1.794 53.770 52.037 -0.102 0.000 0.647 67 A CB -1.805 17.156 19.000 -0.065 0.000 0.825 67 A HN 0.392 nan 8.150 nan 0.000 0.456 68 P HA -0.157 nan 4.420 nan 0.000 0.216 68 P C 1.043 178.275 177.300 -0.114 0.000 1.150 68 P CA 1.538 64.594 63.100 -0.073 0.000 0.837 68 P CB -0.095 31.573 31.700 -0.053 0.000 0.786 69 K N -1.948 118.353 120.400 -0.164 0.000 2.280 69 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 69 K C 0.997 177.296 176.600 -0.501 0.000 1.047 69 K CA 1.158 57.252 56.287 -0.322 0.000 0.942 69 K CB -0.324 31.932 32.500 -0.406 0.000 0.739 69 K HN 0.298 nan 8.250 nan 0.000 0.457 70 Y N -0.184 120.050 120.300 -0.109 0.000 2.507 70 Y HA 0.208 4.758 4.550 -0.000 0.000 0.254 70 Y C 1.065 176.885 175.900 -0.133 0.000 1.171 70 Y CA -0.116 57.920 58.100 -0.107 0.000 1.238 70 Y CB 0.858 39.232 38.460 -0.143 0.000 1.148 70 Y HN 0.129 nan 8.280 nan 0.000 0.525 71 G N 1.265 110.034 108.800 -0.051 0.000 2.295 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 71 G C -0.011 174.854 174.900 -0.059 0.000 1.055 71 G CA -0.162 44.908 45.100 -0.050 0.000 0.922 71 G HN 0.155 nan 8.290 nan 0.000 0.503 72 I N -0.668 119.840 120.570 -0.104 0.000 2.775 72 I HA 0.093 4.262 4.170 -0.000 0.000 0.290 72 I C 1.524 177.612 176.117 -0.048 0.000 1.203 72 I CA 0.810 62.041 61.300 -0.116 0.000 1.433 72 I CB 0.649 38.540 38.000 -0.183 0.000 1.354 72 I HN 0.375 nan 8.210 nan 0.000 0.579 73 R N 2.902 123.386 120.500 -0.026 0.000 2.544 73 R HA 0.350 4.690 4.340 -0.000 0.000 0.303 73 R C 0.464 176.775 176.300 0.019 0.000 0.939 73 R CA -0.089 56.010 56.100 -0.001 0.000 1.102 73 R CB 1.217 31.515 30.300 -0.004 0.000 1.440 73 R HN 0.833 nan 8.270 nan 0.000 0.532 74 G N 1.149 109.959 108.800 0.017 0.000 2.673 74 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 74 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 74 G C -1.373 173.548 174.900 0.036 0.000 1.450 74 G CA -0.682 44.440 45.100 0.036 0.000 0.837 74 G HN 0.097 nan 8.290 nan 0.000 0.505 75 I N -1.569 119.028 120.570 0.045 0.000 2.969 75 I HA 0.757 4.926 4.170 -0.000 0.000 0.307 75 I C -2.613 173.524 176.117 0.034 0.000 1.149 75 I CA -2.790 58.537 61.300 0.044 0.000 1.008 75 I CB 2.761 40.769 38.000 0.014 0.000 1.232 75 I HN 0.343 nan 8.210 nan 0.000 0.435 76 P HA 0.226 nan 4.420 nan 0.000 0.274 76 P C -0.723 176.626 177.300 0.082 0.000 1.231 76 P CA 0.055 63.206 63.100 0.084 0.000 0.790 76 P CB 1.160 32.902 31.700 0.070 0.000 0.951 77 T N 2.700 117.349 114.554 0.158 0.000 2.809 77 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 77 T C -0.075 174.760 174.700 0.226 0.000 0.992 77 T CA -0.441 61.745 62.100 0.143 0.000 0.957 77 T CB 0.390 69.319 68.868 0.103 0.000 0.942 77 T HN 0.200 nan 8.240 nan 0.000 0.439 78 L N 4.343 125.629 121.223 0.105 0.000 2.262 78 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 78 L C -0.863 176.091 176.870 0.140 0.000 1.035 78 L CA -0.915 53.993 54.840 0.113 0.000 0.820 78 L CB 0.757 42.819 42.059 0.005 0.000 1.204 78 L HN 0.299 nan 8.230 nan 0.000 0.424 79 L N 4.604 125.960 121.223 0.222 0.000 2.296 79 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 79 L C -0.278 176.659 176.870 0.111 0.000 1.023 79 L CA -0.027 54.885 54.840 0.119 0.000 0.812 79 L CB 1.737 43.881 42.059 0.141 0.000 1.223 79 L HN 0.483 nan 8.230 nan 0.000 0.421 80 L N 4.255 125.488 121.223 0.018 0.000 2.257 80 L HA 0.460 4.799 4.340 -0.000 0.000 0.290 80 L C -1.052 175.760 176.870 -0.096 0.000 1.044 80 L CA -0.303 54.559 54.840 0.037 0.000 0.810 80 L CB 0.502 42.572 42.059 0.019 0.000 1.193 80 L HN 0.406 nan 8.230 nan 0.000 0.425 81 F N 4.327 124.279 119.950 0.003 0.000 2.425 81 F HA 0.477 5.004 4.527 -0.000 0.000 0.331 81 F C 0.083 175.877 175.800 -0.010 0.000 1.085 81 F CA -0.470 57.531 58.000 0.001 0.000 1.028 81 F CB 1.516 40.501 39.000 -0.025 0.000 1.177 81 F HN 0.253 nan 8.300 nan 0.000 0.487 82 K N 2.108 122.618 120.400 0.185 0.000 2.615 82 K HA 0.241 4.561 4.320 -0.000 0.000 0.249 82 K C -0.964 175.702 176.600 0.111 0.000 0.977 82 K CA -0.897 55.452 56.287 0.104 0.000 0.833 82 K CB 1.509 34.036 32.500 0.045 0.000 1.208 82 K HN 0.603 nan 8.250 nan 0.000 0.443 83 N N 1.540 120.295 118.700 0.092 0.000 2.754 83 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 83 N C 0.547 176.128 175.510 0.118 0.000 1.093 83 N CA 1.487 54.585 53.050 0.080 0.000 0.699 83 N CB -0.975 37.548 38.487 0.061 0.000 1.016 83 N HN 1.093 nan 8.380 nan 0.000 0.552 84 G N -1.907 106.992 108.800 0.165 0.000 2.168 84 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 84 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 84 G C -0.300 174.812 174.900 0.353 0.000 0.977 84 G CA 0.781 46.016 45.100 0.225 0.000 0.659 84 G HN 0.471 nan 8.290 nan 0.000 0.533 85 E N -0.448 119.939 120.200 0.312 0.000 2.227 85 E HA 0.516 4.866 4.350 -0.000 0.000 0.268 85 E C -0.028 176.620 176.600 0.081 0.000 0.907 85 E CA -0.919 55.615 56.400 0.223 0.000 0.786 85 E CB 2.321 32.092 29.700 0.119 0.000 1.191 85 E HN 0.086 nan 8.360 nan 0.000 0.411 86 V N 2.764 122.618 119.914 -0.099 0.000 2.415 86 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 86 V C 1.178 177.160 176.094 -0.186 0.000 1.042 86 V CA 0.515 62.554 62.300 -0.434 0.000 1.000 86 V CB 0.372 31.980 31.823 -0.359 0.000 1.015 86 V HN 0.864 nan 8.190 nan 0.000 0.478 87 A N 5.017 127.736 122.820 -0.167 0.000 1.843 87 A HA 0.544 4.864 4.320 -0.000 0.000 0.213 87 A C 1.158 178.710 177.584 -0.053 0.000 1.202 87 A CA 1.256 53.247 52.037 -0.076 0.000 0.607 87 A CB -0.035 18.929 19.000 -0.061 0.000 0.847 87 A HN 1.046 nan 8.150 nan 0.000 0.445 88 A N -2.402 120.396 122.820 -0.037 0.000 2.532 88 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 88 A C -0.382 177.286 177.584 0.140 0.000 1.143 88 A CA 0.213 52.296 52.037 0.077 0.000 0.728 88 A CB 1.142 20.210 19.000 0.113 0.000 1.317 88 A HN 0.932 nan 8.150 nan 0.000 0.414 89 T N 0.291 114.958 114.554 0.189 0.000 3.097 89 T HA 0.608 4.958 4.350 -0.000 0.000 0.332 89 T C -1.873 172.804 174.700 -0.038 0.000 1.269 89 T CA -0.642 61.507 62.100 0.081 0.000 1.076 89 T CB 1.063 69.939 68.868 0.013 0.000 1.209 89 T HN 0.560 nan 8.240 nan 0.000 0.474 90 K N 3.036 123.326 120.400 -0.182 0.000 2.464 90 K HA 0.672 4.992 4.320 -0.000 0.000 0.253 90 K C -1.279 175.222 176.600 -0.166 0.000 0.933 90 K CA -0.674 55.443 56.287 -0.283 0.000 0.801 90 K CB 2.424 34.532 32.500 -0.654 0.000 1.271 90 K HN 0.542 nan 8.250 nan 0.000 0.430 91 V N 0.939 120.784 119.914 -0.115 0.000 2.448 91 V HA 0.852 4.972 4.120 -0.000 0.000 0.295 91 V C 0.281 176.338 176.094 -0.062 0.000 1.025 91 V CA -0.360 61.904 62.300 -0.061 0.000 0.859 91 V CB 1.228 33.032 31.823 -0.033 0.000 0.988 91 V HN 0.960 nan 8.190 nan 0.000 0.431 92 G N 3.481 112.254 108.800 -0.045 0.000 2.362 92 G HA2 0.426 4.386 3.960 -0.000 0.000 0.656 92 G HA3 0.426 4.386 3.960 -0.000 0.000 0.656 92 G C -0.438 174.434 174.900 -0.047 0.000 1.376 92 G CA -0.365 44.712 45.100 -0.039 0.000 0.971 92 G HN 1.410 nan 8.290 nan 0.000 0.636 93 A N 1.198 123.999 122.820 -0.032 0.000 2.915 93 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 93 A C 1.022 178.580 177.584 -0.043 0.000 1.632 93 A CA -0.058 51.959 52.037 -0.035 0.000 1.337 93 A CB -0.783 18.204 19.000 -0.021 0.000 1.111 93 A HN 0.931 nan 8.150 nan 0.000 0.569 94 L N 1.591 122.776 121.223 -0.062 0.000 2.473 94 L HA 0.231 4.571 4.340 -0.000 0.000 0.268 94 L C 1.307 178.153 176.870 -0.041 0.000 1.215 94 L CA -0.296 54.507 54.840 -0.061 0.000 0.823 94 L CB 0.587 42.590 42.059 -0.094 0.000 1.099 94 L HN 0.734 nan 8.230 nan 0.000 0.483 95 S N 0.495 116.179 115.700 -0.027 0.000 2.681 95 S HA 0.174 4.644 4.470 -0.000 0.000 0.270 95 S C 0.776 175.370 174.600 -0.010 0.000 1.209 95 S CA -0.622 57.568 58.200 -0.016 0.000 0.988 95 S CB 1.493 64.689 63.200 -0.007 0.000 1.006 95 S HN 0.625 nan 8.310 nan 0.000 0.558 96 K N 0.916 121.314 120.400 -0.004 0.000 2.044 96 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 96 K C 2.070 178.684 176.600 0.023 0.000 1.049 96 K CA 2.115 58.405 56.287 0.006 0.000 0.927 96 K CB -1.330 31.177 32.500 0.012 0.000 0.713 96 K HN 0.772 nan 8.250 nan 0.000 0.443 97 G N 0.079 108.894 108.800 0.025 0.000 2.418 97 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 97 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 97 G C 1.312 176.239 174.900 0.045 0.000 1.158 97 G CA 0.816 45.938 45.100 0.037 0.000 0.771 97 G HN 0.496 nan 8.290 nan 0.000 0.545 98 Q N -0.349 119.469 119.800 0.030 0.000 2.167 98 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 98 Q C 2.537 178.577 176.000 0.067 0.000 0.970 98 Q CA 0.490 56.314 55.803 0.036 0.000 0.855 98 Q CB -0.153 28.584 28.738 -0.001 0.000 0.911 98 Q HN 0.414 nan 8.270 nan 0.000 0.438 99 L N 0.634 121.885 121.223 0.046 0.000 2.023 99 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 99 L C 2.325 179.250 176.870 0.092 0.000 1.073 99 L CA 1.081 55.964 54.840 0.071 0.000 0.745 99 L CB -0.168 41.890 42.059 -0.002 0.000 0.900 99 L HN 0.154 nan 8.230 nan 0.000 0.435 100 K N 0.231 120.671 120.400 0.065 0.000 2.074 100 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 100 K C 1.801 178.482 176.600 0.135 0.000 1.048 100 K CA 2.091 58.448 56.287 0.116 0.000 0.926 100 K CB -0.254 32.338 32.500 0.153 0.000 0.713 100 K HN 0.565 nan 8.250 nan 0.000 0.444 101 E N 0.142 120.413 120.200 0.117 0.000 2.208 101 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 101 E C 1.977 178.652 176.600 0.124 0.000 0.988 101 E CA 0.637 57.101 56.400 0.105 0.000 0.828 101 E CB -0.428 29.325 29.700 0.087 0.000 0.763 101 E HN 0.234 nan 8.360 nan 0.000 0.478 102 F N 2.111 122.060 119.950 -0.002 0.000 2.146 102 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 102 F C 1.809 177.601 175.800 -0.013 0.000 1.096 102 F CA 1.200 59.192 58.000 -0.013 0.000 1.275 102 F CB -0.125 38.856 39.000 -0.031 0.000 1.008 102 F HN -0.068 nan 8.300 nan 0.000 0.480 103 L N 0.466 121.611 121.223 -0.130 0.000 1.973 103 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 103 L C 2.784 179.607 176.870 -0.078 0.000 1.073 103 L CA 1.737 56.443 54.840 -0.224 0.000 0.746 103 L CB -1.892 40.026 42.059 -0.234 0.000 0.891 103 L HN 0.293 nan 8.230 nan 0.000 0.433 104 D N 0.247 120.694 120.400 0.079 0.000 2.157 104 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 104 D C 2.134 178.430 176.300 -0.007 0.000 1.004 104 D CA 2.036 56.085 54.000 0.082 0.000 0.854 104 D CB -0.532 40.324 40.800 0.092 0.000 0.936 104 D HN 0.474 nan 8.370 nan 0.000 0.446 105 A N 0.180 122.975 122.820 -0.041 0.000 1.933 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 105 A C 2.085 179.601 177.584 -0.114 0.000 1.175 105 A CA 1.867 53.867 52.037 -0.061 0.000 0.628 105 A CB -0.229 18.748 19.000 -0.038 0.000 0.814 105 A HN 0.506 nan 8.150 nan 0.000 0.444 106 N N -0.577 117.990 118.700 -0.222 0.000 2.415 106 N HA 0.072 4.812 4.740 -0.000 0.000 0.176 106 N C 0.361 175.782 175.510 -0.149 0.000 1.042 106 N CA 0.085 52.991 53.050 -0.240 0.000 0.902 106 N CB -0.058 38.151 38.487 -0.464 0.000 0.986 106 N HN 0.215 nan 8.380 nan 0.000 0.447 107 L N 0.000 121.159 121.223 -0.107 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 107 L CB 0.000 42.066 42.059 0.012 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502